[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate

C22H20F3N3O4 — CID 70471654

IUPAC[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccccc4F)c3c2F)CC(C)N1
InChIInChI=1S/C22H20F3N3O4/c1-11-8-27(9-12(2)26-11)20-15(24)7-13-19(18(20)25)28(16-6-4-3-5-14(16)23)10-17(21(13)29)32-22(30)31/h3-7,10-12,26H,8-9H2,1-2H3,(H,30,31)
InChIKeyXJDSIQAVAMDHJX-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.65
Rot. Bonds3

About [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate

[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70471654) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
PubChem CID70471654
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
SMILESCC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccccc4F)c3c2F)CC(C)N1
InChIInChI=1S/C22H20F3N3O4/c1-11-8-27(9-12(2)26-11)20-15(24)7-13-19(18(20)25)28(16-6-4-3-5-14(16)23)10-17(21(13)29)32-22(30)31/h3-7,10-12,26H,8-9H2,1-2H3,(H,30,31)
InChIKeyXJDSIQAVAMDHJX-UHFFFAOYSA-N
XLogP3.65
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate with MolForge

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Related Compounds

[7-(3-amino-3-methylazetidin-1-yl)-1-(2,4-difluorophenyl)-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67902303
[6,8-difluoro-1-(4-methylphenyl)-4-oxo-7-piperazin-1-ylquinolin-3-yl] hydrogen carbonate
CID 70471737
[1-(4-aminophenyl)-6,8-difluoro-7-morpholin-4-yl-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67757356
[6,8-difluoro-1-(4-fluorophenyl)-7-(2-methyl-1,4-diazabicyclo[3.2.1]octan-4-yl)-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 70434629
[1-cyclopropyl-7-[(2R,3S)-3-(dimethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67797137
[8-chloro-1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70382579
[7-fluoro-6-(3-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaen-11-yl] hydrogen carbonate
CID 67877668
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
[7-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate;hydrochloride
CID 67553109
[7-(1-amino-4-azatricyclo[5.2.2.02,6]undecan-4-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70280956
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
1-(cyclobuten-1-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143167295

Frequently Asked Questions

What is the IUPAC name of [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70471654) is [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate is CC1CN(c2c(F)cc3c(=O)c(OC(=O)O)cn(-c4ccccc4F)c3c2F)CC(C)N1.
What is the InChIKey of [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
The InChIKey is XJDSIQAVAMDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-11-8-27(9-12(2)26-11)20-15(24)7-13-19(18(20)25)28(16-6-4-3-5-14(16)23)10-17(21(13)29)32-22(30)31/h3-7,10-12,26H,8-9H2,1-2H3,(H,30,31).
What are the key properties of [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate?
[7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 447.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3,5-dimethylpiperazin-1-yl)-6,8-difluoro-1-(2-fluorophenyl)-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70471654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).